HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P43 (78) | 8.752 | 8.752 | 15.755 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P43 (78) | 8.752 | 8.752 | 15.643 | 90.00 | 90.00 | 90.00 | -800.665 eV | 0.12% | Download CIF |
| MACE-OFF | P43 (78) | 8.640 | 8.640 | 15.604 | 90.00 | 90.00 | 90.00 | -101189.552 kJ/mol | 0.59% | Download CIF |
| UMA Best | P43 (78) | 8.731 | 8.731 | 15.770 | 90.00 | 90.00 | 90.00 | -796.975 eV | 0.09% | Download CIF |
| GAFF+MACE | P43 (78) | 8.693 | 8.693 | 15.496 | 90.00 | 90.00 | 90.00 | -800.546 eV | 0.50% | Download CIF |
| GAFF+MACE-OFF | P43 (78) | 8.523 | 8.523 | 15.703 | 90.00 | 90.00 | 90.00 | -101189.524 kJ/mol | 0.93% | Download CIF |
| GAFF+UMA | P43 (78) | 8.627 | 8.627 | 15.968 | 90.00 | 90.00 | 90.00 | -796.901 eV | 0.70% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.